
 CHEMBL568870

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.7607    1.6820    2.0033 C   0  0  0  0  0
    7.6637    0.5890    1.5683 N   0  0  0  0  0
    9.0664    1.0915    1.4595 C   0  0  0  0  0
    9.3435    1.2701   -0.0257 C   0  0  0  0  0
    8.6388    0.0512   -0.5774 C   0  0  0  0  0
    7.3150    0.1589    0.1684 C   0  0  0  0  0
    6.4662   -1.0843    0.0240 C   0  0  0  0  0
    5.1951   -1.1326   -0.5068 C   0  0  0  0  0
    4.8118   -2.4532   -0.4574 C   0  0  0  0  0
    5.8820   -3.1464    0.0965 C   0  0  0  0  0
    6.8462   -2.2929    0.3705 O   0  0  0  0  0
    5.9969   -4.6540    0.3614 C   0  0  0  0  0
    7.2734   -5.2249   -0.3792 C   0  0  0  0  0
    7.6130   -6.7026   -0.0397 C   0  0  0  0  0
    6.6993   -7.7033   -0.7639 C   0  0  0  0  0
    6.8159   -7.5080   -2.2825 C   0  0  0  0  0
    6.4274   -6.0790   -2.6803 C   0  0  0  0  0
    7.2964   -5.0522   -1.9258 C   0  0  0  0  0
    6.1458   -4.8410    1.8854 C   0  0  0  0  0
    5.1948   -5.5821    2.6267 C   0  0  0  0  0
    5.3422   -5.7525    4.0064 C   0  0  0  0  0
    6.4322   -5.1927    4.6714 C   0  0  0  0  0
    7.3814   -4.4605    3.9599 C   0  0  0  0  0
    7.2448   -4.2846    2.5807 C   0  0  0  0  0
    4.8334   -5.3362   -0.0555 O   0  0  0  0  0
    7.6051   -0.4972    2.5787 C   0  0  0  0  0
   -1.2087    1.4431   -0.6896 I   0  0  0  0  0
    6.8270    2.5579    1.3192 H   0  0  0  0  0
    7.0265    2.0398    3.0232 H   0  0  0  0  0
    5.7035    1.3346    2.0203 H   0  0  0  0  0
    9.2832    2.0031    2.0606 H   0  0  0  0  0
    9.7884    0.3110    1.8013 H   0  0  0  0  0
   10.4229    1.3385   -0.2790 H   0  0  0  0  0
    8.8287    2.1879   -0.3912 H   0  0  0  0  0
    9.1867   -0.8640   -0.2528 H   0  0  0  0  0
    8.5375    0.0406   -1.6839 H   0  0  0  0  0
    6.7618    0.9870   -0.3404 H   0  0  0  0  0
    4.6129   -0.3027   -0.8850 H   0  0  0  0  0
    3.8606   -2.8410   -0.7939 H   0  0  0  0  0
    8.1221   -4.6169    0.0010 H   0  0  0  0  0
    7.5941   -6.8783    1.0559 H   0  0  0  0  0
    8.6544   -6.9064   -0.3759 H   0  0  0  0  0
    5.6464   -7.5869   -0.4387 H   0  0  0  0  0
    7.0149   -8.7373   -0.5073 H   0  0  0  0  0
    7.8665   -7.7008   -2.5939 H   0  0  0  0  0
    6.1626   -8.2355   -2.8103 H   0  0  0  0  0
    6.5714   -5.9488   -3.7744 H   0  0  0  0  0
    5.3533   -5.9340   -2.4895 H   0  0  0  0  0
    8.3434   -5.2215   -2.2638 H   0  0  0  0  0
    7.0278   -4.0150   -2.2173 H   0  0  0  0  0
    4.3368   -6.0330    2.1472 H   0  0  0  0  0
    4.6077   -6.3223    4.5609 H   0  0  0  0  0
    6.5425   -5.3281    5.7396 H   0  0  0  0  0
    8.2283   -4.0287    4.4774 H   0  0  0  0  0
    8.0019   -3.7180    2.0606 H   0  0  0  0  0
    4.4752   -4.9357   -0.8826 H   0  0  0  0  0
    8.2686   -1.3423    2.2966 H   0  0  0  0  0
    6.5686   -0.8845    2.6953 H   0  0  0  0  0
    7.9394   -0.1293    3.5747 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 25  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
M  CHG  2   2   1  27  -1
M  END

>  <Chemical Name>
CHEMBL568870

>  <PubChem CID>
44627859

>  <Formula>
C23H32INO2

>  <Molecular Weight>
481.418000

>  <IUPAC Name>
(R)-cyclohexyl-[5-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+]1(CCCC1C2=CC=C(O2)C(C3CCCCC3)(C4=CC=CC=C4)O)C.[I-]

>  <Isomeric SMILES>
C[N+]1(CCC[C@H]1C2=CC=C(O2)[C@@](C3CCCCC3)(C4=CC=CC=C4)O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C23H32NO2.HI/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3;1H/q+1;/p-1/t20-,23-;/m0./s1

>  <InChI Key>
BEZNQWHLSZMASN-WCRWPNQISA-M

